3-amino-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N-methylbicyclo[2.2.1]heptane-2-carboxamide;hydrochloride

C19H29ClN2O3S — CID 119800594

IUPAC3-amino-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N-methylbicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
SMILESCOc1cc(CN(C)C(=O)C2C3CCC(C3)C2N)c(SC)cc1OC.Cl
InChIInChI=1S/C19H28N2O3S.ClH/c1-21(19(22)17-11-5-6-12(7-11)18(17)20)10-13-8-14(23-2)15(24-3)9-16(13)25-4;/h8-9,11-12,17-18H,5-7,10,20H2,1-4H3;1H
InChIKeyKPIYSLWQJRRRMY-UHFFFAOYSA-N
MW400.97 g/mol
LogP3.18
Rot. Bonds6

About 3-amino-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N-methylbicyclo[2.2.1]heptane-2-carboxamide;hydrochloride

3-amino-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N-methylbicyclo[2.2.1]heptane-2-carboxamide;hydrochloride (PubChem CID 119800594) has the molecular formula C19H29ClN2O3S and a molecular weight of 400.97 g/mol. Its IUPAC name is 3-amino-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N-methylbicyclo[2.2.1]heptane-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name3-amino-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N-methylbicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
PubChem CID119800594
Molecular FormulaC19H29ClN2O3S
Molecular Weight400.97 g/mol
Exact Mass400.16
IUPAC Name3-amino-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N-methylbicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
SMILESCOc1cc(CN(C)C(=O)C2C3CCC(C3)C2N)c(SC)cc1OC.Cl
InChIInChI=1S/C19H28N2O3S.ClH/c1-21(19(22)17-11-5-6-12(7-11)18(17)20)10-13-8-14(23-2)15(24-3)9-16(13)25-4;/h8-9,11-12,17-18H,5-7,10,20H2,1-4H3;1H
InChIKeyKPIYSLWQJRRRMY-UHFFFAOYSA-N
XLogP3.18
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.97
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-amino-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N-methylbicyclo[2.2.1]heptane-2-carboxamide;hydrochloride with MolForge

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Related Compounds

3-amino-N-[(4-methoxy-3,5-dimethylphenyl)methyl]-N-methylbicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119766866
3-amino-N-[(2,4-difluorophenyl)methyl]-N-methylbicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119702990
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N-methylacetamide;hydrochloride
CID 119800610
(1S,2S,3R,4S)-3-amino-N-[(2-ethoxyphenyl)methyl]-N-methylbicyclo[2.2.1]heptane-2-carboxamide
CID 124865231
(2R,3S)-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N,2-dimethylmorpholine-3-carboxamide;hydrochloride
CID 120934675
3-amino-N-methyl-N-(naphthalen-1-ylmethyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 119707661
4-amino-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N-methylbutanamide
CID 119333284
3-amino-N-methyl-N-(2-methylpropyl)bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119708504
(2S)-2-amino-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N,4-dimethylpentanamide
CID 119800637
3-amino-N-methyl-N-(3-methylsulfanylpropyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 114236969
3-amino-N-(2,2-difluoroethyl)-N-methylbicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119752879
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N,2-dimethyl-3-(methylamino)propanamide;hydrochloride
CID 119800612

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N-methylbicyclo[2.2.1]heptane-2-carboxamide;hydrochloride?
The IUPAC name of 3-amino-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N-methylbicyclo[2.2.1]heptane-2-carboxamide;hydrochloride (CID 119800594) is 3-amino-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N-methylbicyclo[2.2.1]heptane-2-carboxamide;hydrochloride.
What is the SMILES notation for 3-amino-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N-methylbicyclo[2.2.1]heptane-2-carboxamide;hydrochloride?
The canonical SMILES for 3-amino-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N-methylbicyclo[2.2.1]heptane-2-carboxamide;hydrochloride is COc1cc(CN(C)C(=O)C2C3CCC(C3)C2N)c(SC)cc1OC.Cl.
What is the InChIKey of 3-amino-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N-methylbicyclo[2.2.1]heptane-2-carboxamide;hydrochloride?
The InChIKey is KPIYSLWQJRRRMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3S.ClH/c1-21(19(22)17-11-5-6-12(7-11)18(17)20)10-13-8-14(23-2)15(24-3)9-16(13)25-4;/h8-9,11-12,17-18H,5-7,10,20H2,1-4H3;1H.
What are the key properties of 3-amino-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N-methylbicyclo[2.2.1]heptane-2-carboxamide;hydrochloride?
3-amino-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N-methylbicyclo[2.2.1]heptane-2-carboxamide;hydrochloride has a molecular weight of 400.97 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N-methylbicyclo[2.2.1]heptane-2-carboxamide;hydrochloride is sourced from PubChem (CID 119800594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).